2-[4-(propane-2-sulfonyl)phenyl]acetyl chloride

• ChemBase ID: 117555
• Molecular Formular: C11H13ClO3S
• Molecular Mass: 260.73712
• Monoisotopic Mass: 260.02739296
• SMILES: S(=O)(=O)(c1ccc(CC(=O)Cl)cc1)C(C)C
• Canonical SMILES: ClC(=O)Cc1ccc(cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C11H13ClO3S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3
• InChIKey: FWXJIFYXXJNDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propane-2-sulfonyl)phenyl]acetyl chloride
• IUPAC Traditional name: 2-[4-(propane-2-sulfonyl)phenyl]acetyl chloride
• Synonyms: [4-(isopropylsulfonyl)phenyl]acetyl chloride

Database IDs

• MDL Number: MFCD11986935
• PubChem SID: 162102296
• PubChem CID: 44116821

CALCULATED PROPERTIES

• Acid pKa: 14.319142
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0623937
• LogD (pH = 7.4): 2.0623937
• Log P: 2.0623937
• Molar Refractivity: 64.2291 cm^3
• Polarizability: 25.647524 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.916

Product Information

• Purity: 95+%